mirror of https://github.com/abinit/abinit.git
2090 lines
126 KiB
Plaintext
2090 lines
126 KiB
Plaintext
|
|
.Version 10.1.4.5 of ABINIT, released Sep 2024.
|
|
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
|
|
|
|
.Copyright (C) 1998-2025 ABINIT group .
|
|
ABINIT comes with ABSOLUTELY NO WARRANTY.
|
|
It is free software, and you are welcome to redistribute it
|
|
under certain conditions (GNU General Public License,
|
|
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
|
|
|
|
ABINIT is a project of the Universite Catholique de Louvain,
|
|
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
|
|
Please read https://docs.abinit.org/theory/acknowledgments for suggested
|
|
acknowledgments of the ABINIT effort.
|
|
For more information, see https://www.abinit.org .
|
|
|
|
.Starting date : Fri 13 Sep 2024.
|
|
- ( at 19h16 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t76/t76.abi
|
|
- output file -> t76.abo
|
|
- root for input files -> t76i
|
|
- root for output files -> t76o
|
|
|
|
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1.
|
|
intxc = 0 ionmov = 0 iscf = 3 lmnmax = 18
|
|
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 101 nfft = 4096 nkpt = 1
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 24 nfftf = 13824
|
|
================================================================================
|
|
P This job should need less than 5.128 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 2.
|
|
intxc = 0 ionmov = 0 iscf = 3 lmnmax = 18
|
|
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 101 nfft = 4096 nkpt = 1
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 24 nfftf = 13824
|
|
================================================================================
|
|
P This job should need less than 5.128 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 3 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 3.
|
|
intxc = 0 ionmov = 0 iscf = 3 lmnmax = 18
|
|
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 101 nfft = 4096 nkpt = 1
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 24 nfftf = 13824
|
|
================================================================================
|
|
P This job should need less than 5.128 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 4 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 4.
|
|
intxc = 0 ionmov = 0 iscf = 3 lmnmax = 18
|
|
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 101 nfft = 4096 nkpt = 1
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 24 nfftf = 13824
|
|
================================================================================
|
|
P This job should need less than 5.128 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 5 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 5.
|
|
intxc = 0 ionmov = 0 iscf = 3 lmnmax = 18
|
|
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 101 nfft = 4096 nkpt = 1
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 24 nfftf = 13824
|
|
================================================================================
|
|
P This job should need less than 5.128 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 6 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 6.
|
|
intxc = 0 ionmov = 0 iscf = 3 lmnmax = 18
|
|
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 101 nfft = 4096 nkpt = 1
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 24 nfftf = 13824
|
|
================================================================================
|
|
P This job should need less than 5.128 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
|
|
amu 5.58470000E+01
|
|
chksymbreak 0
|
|
ecut 1.40000000E+01 Hartree
|
|
- fftalg 512
|
|
iscf 3
|
|
istwfk 2
|
|
ixc 7
|
|
jdtset 1 2 3 4 5 6
|
|
jpawu 1.10247976E-01 Hartree
|
|
kptopt 3
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 4.69385769E+00
|
|
lpawu 2
|
|
P mkmem 1
|
|
natom 1
|
|
nband 12
|
|
ndtset 6
|
|
ngfft 16 16 16
|
|
ngfftdg 24 24 24
|
|
nkpt 1
|
|
nline 8
|
|
nstep 15
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 3.00000000E+01 Hartree
|
|
pawprtvol -3
|
|
prtvol 3
|
|
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
spgroup 229
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
|
|
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
|
|
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
|
|
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
|
|
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
|
|
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
|
|
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
|
|
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
|
|
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
|
|
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
|
|
tolvrs 1.00000000E-15
|
|
tsmear 5.06690467E-03 Hartree
|
|
typat 1
|
|
upawu 2.20495952E-01 Hartree
|
|
usepawu1 1
|
|
usepawu2 -1
|
|
usepawu3 2
|
|
usepawu4 -2
|
|
usepawu5 4
|
|
usepawu6 -4
|
|
useylm 1
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 101, }
|
|
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
|
|
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
|
|
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
|
|
Unit cell volume ucvol= 7.9610044E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.lda2.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.lda2.paw
|
|
- Paw atomic data for element Fe - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
|
|
- 26.00000 16.00000 20120514 znucl, zion, pspdat
|
|
7 7 2 0 1061 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw4
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.01261267
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1061 , AA= 0.31899E-03 BB= 0.82938E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1121 , AA= 0.31899E-03 BB= 0.82938E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1249 , AA= 0.31899E-03 BB= 0.82938E-02
|
|
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 3
|
|
Radial grid used for pseudo valence density is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
4.81326310E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -123.51845429803 -1.235E+02 9.238E+00 3.498E+01
|
|
ETOT 2 -124.73829699596 -1.220E+00 5.069E-04 2.592E+01
|
|
ETOT 3 -124.72526894568 1.303E-02 6.674E-03 3.267E+01
|
|
ETOT 4 -124.76565985117 -4.039E-02 2.127E-03 2.353E-02
|
|
ETOT 5 -124.76568493876 -2.509E-05 1.032E-07 2.656E-03
|
|
ETOT 6 -124.76568623666 -1.298E-06 1.529E-08 9.784E-05
|
|
ETOT 7 -124.76568625217 -1.551E-08 1.090E-09 7.155E-06
|
|
ETOT 8 -124.76568625222 -4.991E-11 3.425E-10 3.658E-06
|
|
ETOT 9 -124.76568625387 -1.654E-09 1.949E-10 1.748E-07
|
|
ETOT 10 -124.76568625416 -2.913E-10 3.374E-11 1.319E-07
|
|
ETOT 11 -124.76568625421 -5.060E-11 1.367E-12 2.672E-08
|
|
ETOT 12 -124.76568625422 -4.164E-12 5.919E-14 2.536E-09
|
|
ETOT 13 -124.76568625422 -1.904E-12 9.929E-14 2.017E-10
|
|
ETOT 14 -124.76568625422 -2.842E-14 7.930E-15 1.784E-12
|
|
ETOT 15 -124.76568625422 -8.527E-14 2.915E-17 2.607E-14
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.56716667E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.56716667E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.56716667E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
potential residual= 2.607E-14 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.7100000, 2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, -2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, 2.7100000, -2.7100000, ]
|
|
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.9610044E+01
|
|
convergence: {deltae: -8.527E-14, res2: 2.607E-14, residm: 2.915E-17, diffor: null, }
|
|
etotal : -1.24765686E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.74990181E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.56716667E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.56716667E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.56716667E-03, ]
|
|
pressure_GPa: -4.6108E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01261 14.11706968
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 9.678784102023128
|
|
Compensation charge over fine fft grid = 9.678772269493168
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
-2.07506 0.24538 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.24538 0.07031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06388 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06388 0.00000 0.00000 0.00000 0.00000 -0.32018
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000 0.00000 0.00000 0.80767 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000 0.00000 0.00000 0.80767
|
|
max. value= 2.08E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.99350 -0.06066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.06066 3.64448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
max. value= 3.64E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
L=2 ONLY
|
|
2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.90981 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.90981 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.90981 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.580E-19; max= 29.149E-18
|
|
0.0000 0.0000 0.0000 1 2.91492E-17 kpt; spin; max resid(k); each band:
|
|
1.16E-17 3.51E-20 1.02E-20 1.10E-20 2.91E-17 5.09E-20 5.09E-20 5.09E-20
|
|
1.92E-19 1.92E-19 8.50E-20 3.46E-20
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t76o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.27499 Average Vxc (hartree)= -0.52291
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.85860 -1.61650 -1.61650 -1.61650 0.02263 0.22870 0.22870 0.22870
|
|
0.35495 0.35495 1.21316 1.21316
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7899E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.6968E+00 at reduced coord. 0.9583 0.9583 0.9583
|
|
) Minimum= 2.9545E-02 at reduced coord. 0.7500 0.5000 0.2500
|
|
)Next minimum= 2.9545E-02 at reduced coord. 0.5000 0.7500 0.2500
|
|
Integrated= 1.6000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.32382005444757E+00
|
|
hartree : 2.37030681373945E+01
|
|
xc : -1.15818988951691E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
local_psp : -6.88688115393390E+01
|
|
spherical_terms : 3.55708253942339E+00
|
|
internal : -1.24765686254219E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy : -1.24765686254219E+02
|
|
total_energy_eV : -3.39504698121987E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.39987805105323E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
xc_dc : -2.00699429096454E+01
|
|
spherical_terms : -1.07980163213928E+01
|
|
internal : -1.24765686292547E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy_dc : -1.24765686292547E+02
|
|
total_energy_dc_eV : -3.39504698226282E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.56716667E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.56716667E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.56716667E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.6108E+01 GPa]
|
|
- sigma(1 1)= 4.61076274E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.61076274E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.61076274E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 101, }
|
|
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
|
|
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
|
|
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
|
|
Unit cell volume ucvol= 7.9610044E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL (no use of occupation matrix) - experimental
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -123.51845429803 -1.235E+02 9.238E+00 3.498E+01
|
|
ETOT 2 -124.73829699596 -1.220E+00 5.069E-04 2.592E+01
|
|
ETOT 3 -124.72526894571 1.303E-02 6.674E-03 3.267E+01
|
|
ETOT 4 -124.76565985117 -4.039E-02 2.127E-03 2.353E-02
|
|
ETOT 5 -124.76568493877 -2.509E-05 1.032E-07 2.656E-03
|
|
ETOT 6 -124.76568623666 -1.298E-06 1.529E-08 9.784E-05
|
|
ETOT 7 -124.76568625217 -1.551E-08 1.090E-09 7.155E-06
|
|
ETOT 8 -124.76568625222 -5.089E-11 3.426E-10 3.658E-06
|
|
ETOT 9 -124.76568625387 -1.655E-09 1.949E-10 1.748E-07
|
|
ETOT 10 -124.76568625416 -2.898E-10 3.374E-11 1.319E-07
|
|
ETOT 11 -124.76568625421 -4.920E-11 1.367E-12 2.672E-08
|
|
ETOT 12 -124.76568625422 -5.500E-12 5.920E-14 2.536E-09
|
|
ETOT 13 -124.76568625422 -1.094E-12 9.932E-14 2.019E-10
|
|
ETOT 14 -124.76568625422 -1.478E-12 7.942E-15 1.795E-12
|
|
ETOT 15 -124.76568625422 2.018E-12 2.904E-17 2.565E-14
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.56716667E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.56716667E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.56716667E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
potential residual= 2.565E-14 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.7100000, 2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, -2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, 2.7100000, -2.7100000, ]
|
|
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.9610044E+01
|
|
convergence: {deltae: 2.018E-12, res2: 2.565E-14, residm: 2.904E-17, diffor: null, }
|
|
etotal : -1.24765686E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.74990181E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.56716667E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.56716667E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.56716667E-03, ]
|
|
pressure_GPa: -4.6108E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01261 14.11706968
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 9.678784101988786
|
|
Compensation charge over fine fft grid = 9.678772269458875
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
-2.07506 0.24538 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.24538 0.07031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06388 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06388 0.00000 0.00000 0.00000 0.00000 -0.32018
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000 0.00000 0.00000 0.80767 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000 0.00000 0.00000 0.80767
|
|
max. value= 2.08E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.99350 -0.06066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.06066 3.64448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
max. value= 3.64E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
L=2 ONLY
|
|
2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.90981 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.90981 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.90981 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.461E-19; max= 29.039E-18
|
|
0.0000 0.0000 0.0000 1 2.90393E-17 kpt; spin; max resid(k); each band:
|
|
1.16E-17 3.51E-20 9.97E-21 1.07E-20 2.90E-17 5.16E-20 5.16E-20 5.16E-20
|
|
1.95E-19 1.95E-19 8.51E-20 3.47E-20
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t76o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.27499 Average Vxc (hartree)= -0.52291
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.85860 -1.61650 -1.61650 -1.61650 0.02263 0.22870 0.22870 0.22870
|
|
0.35495 0.35495 1.21316 1.21316
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7899E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.6968E+00 at reduced coord. 0.9583 0.9583 0.9583
|
|
) Minimum= 2.9545E-02 at reduced coord. 0.7500 0.5000 0.2500
|
|
)Next minimum= 2.9545E-02 at reduced coord. 0.5000 0.7500 0.2500
|
|
Integrated= 1.6000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.32382005444294E+00
|
|
hartree : 2.37030681371230E+01
|
|
xc : -1.15818988951293E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
local_psp : -6.88688115389563E+01
|
|
spherical_terms : 3.55708253927768E+00
|
|
internal : -1.24765686254218E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy : -1.24765686254218E+02
|
|
total_energy_eV : -3.39504698121985E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.39987805093893E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
xc_dc : -2.00699429093875E+01
|
|
spherical_terms : -1.07980163204913E+01
|
|
internal : -1.24765686290244E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy_dc : -1.24765686290244E+02
|
|
total_energy_dc_eV : -3.39504698220017E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.56716667E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.56716667E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.56716667E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.6108E+01 GPa]
|
|
- sigma(1 1)= 4.61076274E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.61076274E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.61076274E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 101, }
|
|
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
|
|
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
|
|
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
|
|
Unit cell volume ucvol= 7.9610044E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: AMF
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -123.49181059251 -1.235E+02 6.039E+00 3.196E+01
|
|
ETOT 2 -124.87052705360 -1.379E+00 1.375E-04 2.983E+01
|
|
ETOT 3 -124.90187215261 -3.135E-02 1.833E-03 1.862E-01
|
|
ETOT 4 -124.90230949543 -4.373E-04 4.173E-05 5.487E-02
|
|
ETOT 5 -124.90233703191 -2.754E-05 3.634E-07 9.583E-03
|
|
ETOT 6 -124.90234121301 -4.181E-06 3.078E-08 2.602E-04
|
|
ETOT 7 -124.90234138188 -1.689E-07 8.010E-09 1.240E-05
|
|
ETOT 8 -124.90234139027 -8.396E-09 3.152E-10 2.127E-07
|
|
ETOT 9 -124.90234139030 -2.515E-11 6.211E-13 3.931E-08
|
|
ETOT 10 -124.90234139030 -8.384E-13 5.222E-13 1.602E-09
|
|
ETOT 11 -124.90234139030 -7.532E-13 2.837E-13 7.536E-10
|
|
ETOT 12 -124.90234139030 -2.785E-12 2.731E-14 3.407E-11
|
|
ETOT 13 -124.90234139030 8.953E-13 1.243E-16 5.829E-12
|
|
ETOT 14 -124.90234139030 -1.222E-12 1.757E-16 1.321E-13
|
|
ETOT 15 -124.90234139030 1.236E-12 8.190E-18 6.156E-15
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.54584705E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.54584705E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.54584705E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
potential residual= 6.156E-15 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.7100000, 2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, -2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, 2.7100000, -2.7100000, ]
|
|
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.9610044E+01
|
|
convergence: {deltae: 1.236E-12, res2: 6.156E-15, residm: 8.190E-18, diffor: null, }
|
|
etotal : -1.24902341E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.74826550E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.54584705E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.54584705E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.54584705E-03, ]
|
|
pressure_GPa: -4.5480E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01261 14.11534146
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 9.677282162269304
|
|
Compensation charge over fine fft grid = 9.677270331851615
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
-2.07567 0.24553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.24553 0.07029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -1.59751 0.00000 0.00000 0.07292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -1.59751 0.00000 0.00000 0.07292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -1.59751 0.00000 0.00000 0.07292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07292 0.00000 0.00000 0.02088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.02088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.02088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13017 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13017 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06013 0.00000 0.00000 0.00000 0.00000 -0.32114 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13017 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06013 0.00000 0.00000 0.00000 0.00000 -0.32114
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000 0.00000 0.00000 0.00000 0.75234 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000 0.00000 0.00000 0.00000 0.75234 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32114 0.00000 0.00000 0.00000 0.00000 0.81067 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000 0.00000 0.00000 0.00000 0.75234 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32114 0.00000 0.00000 0.00000 0.00000 0.81067
|
|
max. value= 2.08E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.99346 -0.06088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.06088 3.64569 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.99463 0.00000 0.00000 -0.16354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.99463 0.00000 0.00000 -0.16354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.99463 0.00000 0.00000 -0.16354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.16354 0.00000 0.00000 0.01341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.16354 0.00000 0.00000 0.01341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.16354 0.00000 0.00000 0.01341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
max. value= 3.65E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
L=2 ONLY
|
|
2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.90943 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.90943 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.90943 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 94.313E-20; max= 81.895E-19
|
|
0.0000 0.0000 0.0000 1 8.18954E-18 kpt; spin; max resid(k); each band:
|
|
2.78E-18 2.04E-19 8.96E-21 5.72E-21 8.19E-18 4.20E-21 4.20E-21 4.20E-21
|
|
4.45E-20 4.45E-20 1.55E-21 2.23E-20
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t76o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.27483 Average Vxc (hartree)= -0.52296
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.85950 -1.61736 -1.61736 -1.61736 0.02261 0.23265 0.23265 0.23265
|
|
0.35896 0.35896 1.21322 1.21322
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7895E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.6965E+00 at reduced coord. 0.9583 0.9583 0.9583
|
|
) Minimum= 2.9539E-02 at reduced coord. 0.7500 0.5000 0.2500
|
|
)Next minimum= 2.9539E-02 at reduced coord. 0.5000 0.7500 0.2500
|
|
Integrated= 1.6000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.32323106459798E+00
|
|
hartree : 2.36944107590661E+01
|
|
xc : -1.15806313985057E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
local_psp : -6.88563395958164E+01
|
|
spherical_terms : 3.41593433133357E+00
|
|
internal : -1.24902341390300E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy : -1.24902341390300E+02
|
|
total_energy_eV : -3.39876555658423E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.39819985226135E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
xc_dc : -2.00616948253977E+01
|
|
spherical_terms : -1.09597015209108E+01
|
|
internal : -1.24902341419898E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy_dc : -1.24902341419898E+02
|
|
total_energy_dc_eV : -3.39876555738962E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.54584705E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.54584705E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.54584705E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.5480E+01 GPa]
|
|
- sigma(1 1)= 4.54803826E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.54803826E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.54803826E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 101, }
|
|
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
|
|
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
|
|
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
|
|
Unit cell volume ucvol= 7.9610044E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: AMF (no use of occupation matrix) - experimental
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -123.49181059245 -1.235E+02 6.039E+00 3.196E+01
|
|
ETOT 2 -124.87052705358 -1.379E+00 1.375E-04 2.983E+01
|
|
ETOT 3 -124.90187215269 -3.135E-02 1.833E-03 1.862E-01
|
|
ETOT 4 -124.90230949543 -4.373E-04 4.173E-05 5.487E-02
|
|
ETOT 5 -124.90233703191 -2.754E-05 3.634E-07 9.583E-03
|
|
ETOT 6 -124.90234121301 -4.181E-06 3.078E-08 2.602E-04
|
|
ETOT 7 -124.90234138187 -1.689E-07 8.010E-09 1.240E-05
|
|
ETOT 8 -124.90234139027 -8.396E-09 3.152E-10 2.127E-07
|
|
ETOT 9 -124.90234139030 -2.527E-11 6.211E-13 3.931E-08
|
|
ETOT 10 -124.90234139030 -1.648E-12 5.221E-13 1.601E-09
|
|
ETOT 11 -124.90234139030 4.974E-13 2.837E-13 7.535E-10
|
|
ETOT 12 -124.90234139030 -5.414E-12 2.731E-14 3.410E-11
|
|
ETOT 13 -124.90234139030 1.563E-12 1.251E-16 5.820E-12
|
|
ETOT 14 -124.90234139030 5.400E-13 1.780E-16 1.369E-13
|
|
ETOT 15 -124.90234139030 5.684E-14 9.187E-18 7.808E-15
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.54584704E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.54584704E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.54584704E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
potential residual= 7.808E-15 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.7100000, 2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, -2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, 2.7100000, -2.7100000, ]
|
|
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.9610044E+01
|
|
convergence: {deltae: 5.684E-14, res2: 7.808E-15, residm: 9.187E-18, diffor: null, }
|
|
etotal : -1.24902341E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.74826550E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.54584704E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.54584704E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.54584704E-03, ]
|
|
pressure_GPa: -4.5480E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01261 14.11534146
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 9.677282162729867
|
|
Compensation charge over fine fft grid = 9.677270332312061
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
-2.07567 0.24553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.24553 0.07029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -1.59751 0.00000 0.00000 0.07292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -1.59751 0.00000 0.00000 0.07292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -1.59751 0.00000 0.00000 0.07292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07292 0.00000 0.00000 0.02088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.02088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.02088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13017 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13017 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06013 0.00000 0.00000 0.00000 0.00000 -0.32114 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13017 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06013 0.00000 0.00000 0.00000 0.00000 -0.32114
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000 0.00000 0.00000 0.00000 0.75234 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000 0.00000 0.00000 0.00000 0.75234 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32114 0.00000 0.00000 0.00000 0.00000 0.81067 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30536 0.00000 0.00000 0.00000 0.00000 0.75234 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32114 0.00000 0.00000 0.00000 0.00000 0.81067
|
|
max. value= 2.08E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.99346 -0.06088 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.06088 3.64569 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.99463 0.00000 0.00000 -0.16354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.99463 0.00000 0.00000 -0.16354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.99463 0.00000 0.00000 -0.16354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.16354 0.00000 0.00000 0.01341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.16354 0.00000 0.00000 0.01341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.16354 0.00000 0.00000 0.01341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
max. value= 3.65E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
L=2 ONLY
|
|
2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 2.13590 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.90943 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.90943 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.90943 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.625E-19; max= 91.875E-19
|
|
0.0000 0.0000 0.0000 1 9.18746E-18 kpt; spin; max resid(k); each band:
|
|
3.17E-18 2.46E-19 1.15E-20 7.89E-21 9.19E-18 4.10E-21 4.10E-21 4.10E-21
|
|
4.51E-20 4.51E-20 1.54E-21 2.23E-20
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t76o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.27483 Average Vxc (hartree)= -0.52296
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.85950 -1.61736 -1.61736 -1.61736 0.02261 0.23265 0.23265 0.23265
|
|
0.35896 0.35896 1.21322 1.21322
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7895E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.6965E+00 at reduced coord. 0.9583 0.9583 0.9583
|
|
) Minimum= 2.9539E-02 at reduced coord. 0.7500 0.5000 0.2500
|
|
)Next minimum= 2.9539E-02 at reduced coord. 0.5000 0.7500 0.2500
|
|
Integrated= 1.6000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.32323106404359E+00
|
|
hartree : 2.36944107607651E+01
|
|
xc : -1.15806313987458E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
local_psp : -6.88563395983711E+01
|
|
spherical_terms : 3.41593433298360E+00
|
|
internal : -1.24902341390301E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy : -1.24902341390301E+02
|
|
total_energy_eV : -3.39876555658424E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 4, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.39819985241714E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
xc_dc : -2.00616948270189E+01
|
|
spherical_terms : -1.09597015228494E+01
|
|
internal : -1.24902341425016E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy_dc : -1.24902341425016E+02
|
|
total_energy_dc_eV : -3.39876555752888E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.54584704E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.54584704E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.54584704E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.5480E+01 GPa]
|
|
- sigma(1 1)= 4.54803825E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.54803825E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.54803825E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 101, }
|
|
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
|
|
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
|
|
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
|
|
Unit cell volume ucvol= 7.9610044E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL with no spin polarization in the xc functional
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -123.51845429803 -1.235E+02 9.238E+00 3.498E+01
|
|
ETOT 2 -124.73829699596 -1.220E+00 5.069E-04 2.592E+01
|
|
ETOT 3 -124.72526894568 1.303E-02 6.674E-03 3.267E+01
|
|
ETOT 4 -124.76565985117 -4.039E-02 2.127E-03 2.353E-02
|
|
ETOT 5 -124.76568493876 -2.509E-05 1.032E-07 2.656E-03
|
|
ETOT 6 -124.76568623666 -1.298E-06 1.529E-08 9.784E-05
|
|
ETOT 7 -124.76568625217 -1.551E-08 1.090E-09 7.155E-06
|
|
ETOT 8 -124.76568625222 -4.991E-11 3.425E-10 3.658E-06
|
|
ETOT 9 -124.76568625387 -1.654E-09 1.949E-10 1.748E-07
|
|
ETOT 10 -124.76568625416 -2.913E-10 3.374E-11 1.319E-07
|
|
ETOT 11 -124.76568625421 -5.060E-11 1.367E-12 2.672E-08
|
|
ETOT 12 -124.76568625422 -4.164E-12 5.919E-14 2.536E-09
|
|
ETOT 13 -124.76568625422 -1.904E-12 9.929E-14 2.017E-10
|
|
ETOT 14 -124.76568625422 -2.842E-14 7.930E-15 1.784E-12
|
|
ETOT 15 -124.76568625422 -8.527E-14 2.915E-17 2.607E-14
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.56716667E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.56716667E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.56716667E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
potential residual= 2.607E-14 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.7100000, 2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, -2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, 2.7100000, -2.7100000, ]
|
|
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.9610044E+01
|
|
convergence: {deltae: -8.527E-14, res2: 2.607E-14, residm: 2.915E-17, diffor: null, }
|
|
etotal : -1.24765686E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.74990181E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.56716667E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.56716667E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.56716667E-03, ]
|
|
pressure_GPa: -4.6108E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01261 14.11706968
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 9.678784102023128
|
|
Compensation charge over fine fft grid = 9.678772269493168
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
-2.07506 0.24538 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.24538 0.07031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06388 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06388 0.00000 0.00000 0.00000 0.00000 -0.32018
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000 0.00000 0.00000 0.80767 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000 0.00000 0.00000 0.80767
|
|
max. value= 2.08E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.99350 -0.06066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.06066 3.64448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
max. value= 3.64E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
L=2 ONLY
|
|
2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.90981 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.90981 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.90981 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.580E-19; max= 29.149E-18
|
|
0.0000 0.0000 0.0000 1 2.91492E-17 kpt; spin; max resid(k); each band:
|
|
1.16E-17 3.51E-20 1.02E-20 1.10E-20 2.91E-17 5.09E-20 5.09E-20 5.09E-20
|
|
1.92E-19 1.92E-19 8.50E-20 3.46E-20
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t76o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.27499 Average Vxc (hartree)= -0.52291
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.85860 -1.61650 -1.61650 -1.61650 0.02263 0.22870 0.22870 0.22870
|
|
0.35495 0.35495 1.21316 1.21316
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7899E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.6968E+00 at reduced coord. 0.9583 0.9583 0.9583
|
|
) Minimum= 2.9545E-02 at reduced coord. 0.7500 0.5000 0.2500
|
|
)Next minimum= 2.9545E-02 at reduced coord. 0.5000 0.7500 0.2500
|
|
Integrated= 1.6000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.32382005444757E+00
|
|
hartree : 2.37030681373945E+01
|
|
xc : -1.15818988951691E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
local_psp : -6.88688115393390E+01
|
|
spherical_terms : 3.55708253942339E+00
|
|
internal : -1.24765686254219E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy : -1.24765686254219E+02
|
|
total_energy_eV : -3.39504698121987E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 5, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.39987805105323E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
xc_dc : -2.00699429096454E+01
|
|
spherical_terms : -1.07980163213928E+01
|
|
internal : -1.24765686292547E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy_dc : -1.24765686292547E+02
|
|
total_energy_dc_eV : -3.39504698226282E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.56716667E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.56716667E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.56716667E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.6108E+01 GPa]
|
|
- sigma(1 1)= 4.61076274E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.61076274E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.61076274E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 101, }
|
|
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 3, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
|
|
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
|
|
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
|
|
Unit cell volume ucvol= 7.9610044E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 12 bands with npw= 101 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL with no spin polarization in the xc functional (no use of occupation matrix) - experimental
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 3, nstep: 15, nline: 8, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -123.51845429804 -1.235E+02 9.238E+00 3.498E+01
|
|
ETOT 2 -124.73829699596 -1.220E+00 5.069E-04 2.592E+01
|
|
ETOT 3 -124.72526894563 1.303E-02 6.674E-03 3.267E+01
|
|
ETOT 4 -124.76565985117 -4.039E-02 2.127E-03 2.353E-02
|
|
ETOT 5 -124.76568493876 -2.509E-05 1.032E-07 2.656E-03
|
|
ETOT 6 -124.76568623666 -1.298E-06 1.529E-08 9.784E-05
|
|
ETOT 7 -124.76568625217 -1.551E-08 1.090E-09 7.155E-06
|
|
ETOT 8 -124.76568625222 -5.089E-11 3.425E-10 3.658E-06
|
|
ETOT 9 -124.76568625387 -1.653E-09 1.949E-10 1.748E-07
|
|
ETOT 10 -124.76568625416 -2.910E-10 3.374E-11 1.319E-07
|
|
ETOT 11 -124.76568625421 -5.025E-11 1.367E-12 2.672E-08
|
|
ETOT 12 -124.76568625422 -5.528E-12 5.914E-14 2.537E-09
|
|
ETOT 13 -124.76568625422 -3.695E-13 9.938E-14 2.021E-10
|
|
ETOT 14 -124.76568625422 -2.316E-12 7.941E-15 1.786E-12
|
|
ETOT 15 -124.76568625422 -2.416E-13 2.875E-17 2.636E-14
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.56716667E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.56716667E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.56716667E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
potential residual= 2.636E-14 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.7100000, 2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, -2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, 2.7100000, -2.7100000, ]
|
|
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.9610044E+01
|
|
convergence: {deltae: -2.416E-13, res2: 2.636E-14, residm: 2.875E-17, diffor: null, }
|
|
etotal : -1.24765686E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.74990181E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.56716667E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.56716667E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.56716667E-03, ]
|
|
pressure_GPa: -4.6108E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.01261 14.11706968
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 9.678784102085189
|
|
Compensation charge over fine fft grid = 9.678772269555349
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
-2.07506 0.24538 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.24538 0.07031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -1.59678 0.00000 0.00000 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07283 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06388 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13394 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06388 0.00000 0.00000 0.00000 0.00000 -0.32018
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000 0.00000 0.00000 0.80767 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30439 0.00000 0.00000 0.00000 0.00000 0.74931 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.32018 0.00000 0.00000 0.00000 0.00000 0.80767
|
|
max. value= 2.08E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
1.99350 -0.06066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.06066 3.64448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.99471 0.00000 0.00000 -0.16255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.16255 0.00000 0.00000 0.01325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
max. value= 3.64E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
L=2 ONLY
|
|
2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 2.13666 0.00000 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.90981 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.90981 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.90981 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.119E-19; max= 28.755E-18
|
|
0.0000 0.0000 0.0000 1 2.87548E-17 kpt; spin; max resid(k); each band:
|
|
1.15E-17 3.49E-20 9.95E-21 1.07E-20 2.88E-17 5.05E-20 5.05E-20 5.05E-20
|
|
1.92E-19 1.92E-19 8.52E-20 3.46E-20
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t76o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.27499 Average Vxc (hartree)= -0.52291
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.85860 -1.61650 -1.61650 -1.61650 0.02263 0.22870 0.22870 0.22870
|
|
0.35495 0.35495 1.21316 1.21316
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7899E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.6968E+00 at reduced coord. 0.9583 0.9583 0.9583
|
|
) Minimum= 2.9545E-02 at reduced coord. 0.7500 0.5000 0.2500
|
|
)Next minimum= 2.9545E-02 at reduced coord. 0.5000 0.7500 0.2500
|
|
Integrated= 1.6000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.32382005438453E+00
|
|
hartree : 2.37030681376536E+01
|
|
xc : -1.15818988952062E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
local_psp : -6.88688115397229E+01
|
|
spherical_terms : 3.55708253964716E+00
|
|
internal : -1.24765686254220E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy : -1.24765686254220E+02
|
|
total_energy_eV : -3.39504698121990E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 6, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.39987805109616E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 6.04605004258408E+00
|
|
xc_dc : -2.00699429098935E+01
|
|
spherical_terms : -1.07980163199118E+01
|
|
internal : -1.24765686291743E+02
|
|
'-kT*entropy' : -7.65367990412288E-18
|
|
total_energy_dc : -1.24765686291743E+02
|
|
total_energy_dc_eV : -3.39504698224096E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.56716667E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.56716667E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.56716667E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.6108E+01 GPa]
|
|
- sigma(1 1)= 4.61076274E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.61076274E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.61076274E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
|
|
amu 5.58470000E+01
|
|
chksymbreak 0
|
|
ecut 1.40000000E+01 Hartree
|
|
etotal1 -1.2476568625E+02
|
|
etotal2 -1.2476568625E+02
|
|
etotal3 -1.2490234139E+02
|
|
etotal4 -1.2490234139E+02
|
|
etotal5 -1.2476568625E+02
|
|
etotal6 -1.2476568625E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
iscf 3
|
|
istwfk 2
|
|
ixc 7
|
|
jdtset 1 2 3 4 5 6
|
|
jpawu 1.10247976E-01 Hartree
|
|
kptopt 3
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 4.69385769E+00
|
|
lpawu 2
|
|
P mkmem 1
|
|
natom 1
|
|
nband 12
|
|
ndtset 6
|
|
ngfft 16 16 16
|
|
ngfftdg 24 24 24
|
|
nkpt 1
|
|
nline 8
|
|
nstep 15
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 3.00000000E+01 Hartree
|
|
pawprtvol -3
|
|
prtvol 3
|
|
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
spgroup 229
|
|
strten1 1.5671666664E-03 1.5671666664E-03 1.5671666664E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 1.5671666663E-03 1.5671666663E-03 1.5671666663E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.5458470456E-03 1.5458470456E-03 1.5458470456E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 1.5458470401E-03 1.5458470401E-03 1.5458470401E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 1.5671666664E-03 1.5671666664E-03 1.5671666664E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 1.5671666661E-03 1.5671666661E-03 1.5671666661E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
|
|
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
|
|
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
|
|
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
|
|
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
|
|
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
|
|
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
|
|
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
|
|
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
|
|
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
|
|
tolvrs 1.00000000E-15
|
|
tsmear 5.06690467E-03 Hartree
|
|
typat 1
|
|
upawu 2.20495952E-01 Hartree
|
|
usepawu1 1
|
|
usepawu2 -1
|
|
usepawu3 2
|
|
usepawu4 -2
|
|
usepawu5 4
|
|
usepawu6 -4
|
|
useylm 1
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
|
|
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
|
|
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
|
|
-
|
|
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [3] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [4] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 4.0 wall= 4.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 6 WARNINGs and 7 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 4.0 wall= 4.1
|